• 文献标题:   Microscopic origin of interaction between oxygen and fluorine adsorbates covalently bound to graphene
  • 文献类型:   Article
  • 作  者:   BUB J, SOLENOV D
  • 作者关键词:   graphene, oxygen, fluorine, induced interaction, elastic interaction
  • 出版物名称:   SURFACES INTERFACES
  • ISSN:   2468-0230
  • 通讯作者地址:   St Louis Univ
  • 被引频次:   1
  • DOI:   10.1016/j.surfin.2019.100354
  • 出版年:   2019

▎ 摘  要

We numerically investigate the interaction between oxygen and fluorine adsorbates on graphene using density functional theory calculations. We find that the interaction has three contributions of completely different origin. The dominant contribution is due to partially screened Coulomb interaction between adsorbates. At the same time, oscillatory behavior of the interaction on the lattice scale is dominated by elastic interaction due to deformation of graphene. The third contribution is due to conduction electron scattering off the adsorbate bonds. It adds somewhat to oscillations on the lattice scale, but is the weakest of the three. This is in sharp contrast with interactions between monovalent adsorbates where the latter contribution is dominant.